formic acid;3-pentyloctyl 10-[3-(dimethylamino)propanoylamino]-21-pentylhexacosanoate

C50H100N2O5 — CID 144641407

IUPACformic acid;3-pentyloctyl 10-[3-(dimethylamino)propanoylamino]-21-pentylhexacosanoate
SMILESCCCCCC(CCCCC)CCCCCCCCCCC(CCCCCCCCC(=O)OCCC(CCCCC)CCCCC)NC(=O)CCN(C)C.O=CO
InChIInChI=1S/C49H98N2O3.CH2O2/c1-7-11-25-33-45(34-26-12-8-2)37-29-21-17-15-16-18-22-30-38-47(50-48(52)41-43-51(5)6)39-31-23-19-20-24-32-40-49(53)54-44-42-46(35-27-13-9-3)36-28-14-10-4;2-1-3/h45-47H,7-44H2,1-6H3,(H,50,52);1H,(H,2,3)
InChIKeyHQRSHDHEAUEUNU-UHFFFAOYSA-N
MW809.36 g/mol
LogP14.63
Rot. Bonds43

About formic acid;3-pentyloctyl 10-[3-(dimethylamino)propanoylamino]-21-pentylhexacosanoate

formic acid;3-pentyloctyl 10-[3-(dimethylamino)propanoylamino]-21-pentylhexacosanoate (PubChem CID 144641407) has the molecular formula C50H100N2O5 and a molecular weight of 809.36 g/mol. Its IUPAC name is formic acid;3-pentyloctyl 10-[3-(dimethylamino)propanoylamino]-21-pentylhexacosanoate.

Molecular Properties

Compound Nameformic acid;3-pentyloctyl 10-[3-(dimethylamino)propanoylamino]-21-pentylhexacosanoate
PubChem CID144641407
Molecular FormulaC50H100N2O5
Molecular Weight809.36 g/mol
Exact Mass808.76
IUPAC Nameformic acid;3-pentyloctyl 10-[3-(dimethylamino)propanoylamino]-21-pentylhexacosanoate
SMILESCCCCCC(CCCCC)CCCCCCCCCCC(CCCCCCCCC(=O)OCCC(CCCCC)CCCCC)NC(=O)CCN(C)C.O=CO
InChIInChI=1S/C49H98N2O3.CH2O2/c1-7-11-25-33-45(34-26-12-8-2)37-29-21-17-15-16-18-22-30-38-47(50-48(52)41-43-51(5)6)39-31-23-19-20-24-32-40-49(53)54-44-42-46(35-27-13-9-3)36-28-14-10-4;2-1-3/h45-47H,7-44H2,1-6H3,(H,50,52);1H,(H,2,3)
InChIKeyHQRSHDHEAUEUNU-UHFFFAOYSA-N
XLogP14.63
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds43
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.36
LogP ≤ 514.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

bis(3-pentyloctyl) 11-[3-(dimethylamino)propanoylamino]henicosanedioate
CID 118403770
bis(3-pentyloctyl) 8-[2-(dimethylamino)ethyl]heptadecanedioate
CID 118403697
3-pentyloctyl 9-[[2-(dimethylamino)acetyl]amino]-17-(3-pentyloctoxy)heptadecanoate
CID 123666707
3-pentyloctyl 9-[3-(dimethylamino)propylcarbamoylamino]heptadecanoate
CID 170739582
3-hexylnonyl 13-[1-(dimethylamino)tridecan-3-yloxycarbonylamino]octadecanoate
CID 172556956
3-pentyloctyl 9-[3-(dimethylamino)propylcarbamoylamino]heptadecanoate;3-pentyloctyl formate
CID 170739581
bis(3-pentyloctyl) 9-[3-(dimethylamino)propylcarbamothioylamino]heptadecanedioate;molecular hydrogen
CID 176935630
3-pentyloctyl octadecanoate
CID 176884035
3-octyltridecyl hexanoate
CID 134363959
3-decyltridecyl octanoate
CID 177165156
bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate
CID 167633857
1-O-(4-butylnonyl) 17-O-(4-pentylnonyl) 9-[4-(dimethylamino)butyl]heptadecanedioate
CID 170101276

Frequently Asked Questions

What is the IUPAC name of formic acid;3-pentyloctyl 10-[3-(dimethylamino)propanoylamino]-21-pentylhexacosanoate?
The IUPAC name of formic acid;3-pentyloctyl 10-[3-(dimethylamino)propanoylamino]-21-pentylhexacosanoate (CID 144641407) is formic acid;3-pentyloctyl 10-[3-(dimethylamino)propanoylamino]-21-pentylhexacosanoate.
What is the SMILES notation for formic acid;3-pentyloctyl 10-[3-(dimethylamino)propanoylamino]-21-pentylhexacosanoate?
The canonical SMILES for formic acid;3-pentyloctyl 10-[3-(dimethylamino)propanoylamino]-21-pentylhexacosanoate is CCCCCC(CCCCC)CCCCCCCCCCC(CCCCCCCCC(=O)OCCC(CCCCC)CCCCC)NC(=O)CCN(C)C.O=CO.
What is the InChIKey of formic acid;3-pentyloctyl 10-[3-(dimethylamino)propanoylamino]-21-pentylhexacosanoate?
The InChIKey is HQRSHDHEAUEUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H98N2O3.CH2O2/c1-7-11-25-33-45(34-26-12-8-2)37-29-21-17-15-16-18-22-30-38-47(50-48(52)41-43-51(5)6)39-31-23-19-20-24-32-40-49(53)54-44-42-46(35-27-13-9-3)36-28-14-10-4;2-1-3/h45-47H,7-44H2,1-6H3,(H,50,52);1H,(H,2,3).
What are the key properties of formic acid;3-pentyloctyl 10-[3-(dimethylamino)propanoylamino]-21-pentylhexacosanoate?
formic acid;3-pentyloctyl 10-[3-(dimethylamino)propanoylamino]-21-pentylhexacosanoate has a molecular weight of 809.36 g/mol, XLogP of 14.63, 43 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;3-pentyloctyl 10-[3-(dimethylamino)propanoylamino]-21-pentylhexacosanoate is sourced from PubChem (CID 144641407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).